Eric Berquist

Yes, I think that is a good approach (commenting + adding to how to contribute).

If the JSON dump is not available with the ORCA integration, separate from the existing `gbw2json` functionality, then we will need to parse the text output.

> I'm proposing sort of a program-specific dictionary of misc. attributes along the lines of the metadata dictionary. Yes, this is what we do with `transprop` until these quantities "graduate"...

Looks good. Something I missed: > One catch is that the output format depends on the input format. So if someone optimizes with an XYZ file, you get the optimized...

This is partially specified in the input, which we tend to put in `metadata` for now. But if the program does some sort of state following, where the target state...

I think that this depends on whether or not a program projects out translations and rotations, just assumes the lowest six modes can be ignored and throws them out, or...

The general procedure is outlined here: http://www.gaussian.com/g_whitepap/vib.htm Projection refers to the transformation from mass-weighted Cartesian coordinates to internal coordinates, and in the process of this transformation one can separate out...

I'm confused because other than an old ORCA unit test that's probably a bad calculation or a bug, an ORCA regression, and two ADF unit tests, none of IR outputs...

Maybe, but * We will need to decide on anharmonic frequency attributes. * The files are not all right. The `com` file has the wrong input. * We should do...

In preparation for writing these tests, I wanted to check the `aonames` output for `C_bigbasis` with some of the parsers. Gaussian 09: ``` ['C1_1S', 'C1_2S', 'C1_3S', 'C1_4S', 'C1_5S', 'C1_6S', 'C1_7PX',...